NPs Basic Information
|
Name |
(+)-Oxypenicinoline C
|
| Molecular Formula | C14H12N2O3 | |
| IUPAC Name* |
11-hydroxy-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraene-2,16-dione
|
|
| SMILES |
O=C1c2c([nH]c3ccccc3c2=O)C2(O)CCCN12
|
|
| InChI |
InChI=1S/C14H12N2O3/c17-11-8-4-1-2-5-9(8)15-12-10(11)13(18)16-7-3-6-14(12,16)19/h1-2,4-5,19H,3,6-7H2,(H,15,17)/t14-/m1/s1
|
|
| InChIKey |
XZPJBJSXFVTEAJ-CQSZACIVSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 256.26 | ALogp: | 0.9 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 73.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 19 | QED Weighted: | 0.747 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.773 | MDCK Permeability: | 0.00001310 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.105 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.874 | Plasma Protein Binding (PPB): | 58.31% |
| Volume Distribution (VD): | 1.157 | Fu: | 44.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.816 | CYP1A2-substrate: | 0.69 |
| CYP2C19-inhibitor: | 0.302 | CYP2C19-substrate: | 0.397 |
| CYP2C9-inhibitor: | 0.39 | CYP2C9-substrate: | 0.807 |
| CYP2D6-inhibitor: | 0.308 | CYP2D6-substrate: | 0.358 |
| CYP3A4-inhibitor: | 0.436 | CYP3A4-substrate: | 0.655 |
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ADMET: Excretion
| Clearance (CL): | 2.425 | Half-life (T1/2): | 0.328 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.344 |
| Drug-inuced Liver Injury (DILI): | 0.861 | AMES Toxicity: | 0.097 |
| Rat Oral Acute Toxicity: | 0.895 | Maximum Recommended Daily Dose: | 0.061 |
| Skin Sensitization: | 0.513 | Carcinogencity: | 0.62 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.16 |
| Respiratory Toxicity: | 0.967 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC004689 |  |
1.000 | D0U7GK |  |
0.305 | ||
| ENC004687 |  |
0.734 | D08VRO |  |
0.305 | ||
| ENC004692 |  |
0.734 | D06GKN |  |
0.300 | ||
| ENC004686 |  |
0.642 | D05MQK |  |
0.290 | ||
| ENC004693 |  |
0.642 | D0Z9NZ |  |
0.286 | ||
| ENC002980 |  |
0.559 | D08UGJ |  |
0.280 | ||
| ENC004694 |  |
0.559 | D0U7GP |  |
0.277 | ||
| ENC004695 |  |
0.559 | D01JGV |  |
0.277 | ||
| ENC002714 |  |
0.518 | D0H4JM |  |
0.277 | ||
| ENC004691 |  |
0.507 | D0E6YQ |  |
0.273 | ||